Lignocellulosic biomass holds great promise as a sustainable source for the production of biofuels and other commodity chemicals. Current conversion methods for separating and depolymerizing the core lignocellulosic components (cellulose, hemi-cellulose, and lignin) are hindered by the biomass resistance to chemical and biological treatments. Previous work at JBEI has demonstrated that certain ionic liquids (ILs) are efficient solvents for pretreating many types of biomass and results in improved saccharification yields. As a part of a broader effort to develop novel ILs and to improve IL process selectivity, biocompatibility, and economics, here we use an integrated experimental and computational approach to gain a fundamental understanding of the chemistry of biomass deconstruction by four ILs composed of different cation and anion pairs. In this study, quantum chemical calculations were carried out to probe the interactions of four ILs composed of 1-ethyl-3-methylimidazolium ([C2mim]) and cholinium ([Ch]) cations combined with acetate ([OAc]) and lysinate ([Lys]) anions with dilignols and cellobiose. The mechanism for explaining the solubility of dilignols and cellobiose in the selected ILs is deduced from the comprehensive analysis of the role of different anionic and cationic influence on hydrogen bonding, electrostatics, polarization, nonpolar effects, and charge transfer effects. The theoretical results on dilignols and cellobiose provide insight into the molecular mechanism of the observed selective dissolution of lignin and cellulose by ILs. Salient outcomes of our combined experimental and theoretical results will be discussed in this talk

Deciphering molecular mechanisms of imidazolium and cholinium-based ionic liquids in biomass pretreatment using theoretical approaches

246th National Meeting (2013)

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